Final Magnetic Moment0.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.337 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa5Mn2P2(CO7)2 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 243.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 243.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 177.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 299.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 34.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 312.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 312.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 208.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 254.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 177.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 333.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 239.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 69.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 296.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 312.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 138.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 230.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 169.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 59.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 299.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 333.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 230.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 230.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 177.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 177.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 230.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 312.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 299.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 312.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 243.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 59.9 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 299.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 312.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 286.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 312.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 347.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 173.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 119.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 243.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 312.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 312.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 230.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 296.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 312.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 243.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 177.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 239.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 312.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3Ca(BO2)5 (mp-542719) | 0.7219 | 0.000 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.7218 | 0.086 | 4 |
Na3VSiCO7 (mp-771420) | 0.2647 | 0.000 | 5 |
Na5Mn2P2(CO7)2 (mp-769536) | 0.2701 | 0.153 | 5 |
Na5Mn2P2(CO7)2 (mp-769529) | 0.2678 | 0.005 | 5 |
Na5Mn2P2(CO7)2 (mp-769465) | 0.2205 | 0.002 | 5 |
Na5Mn2P2(CO7)2 (mp-769461) | 0.2263 | 0.007 | 5 |
Na2LiFePCO7 (mp-773678) | 0.2543 | 0.132 | 6 |
Na5LiFe2P2(CO7)2 (mp-773523) | 0.2511 | 0.148 | 6 |
Na5LiFe2P2(CO7)2 (mp-770144) | 0.2728 | 0.001 | 6 |
Na5LiFe2P2(CO7)2 (mp-773446) | 0.2710 | 0.188 | 6 |
Na5LiFe2P2(CO7)2 (mp-773414) | 0.2678 | 0.127 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv P C O |
Final Energy/Atom-6.7476 eV |
Corrected Energy-363.7664 eV
-363.7664 eV = -337.3788 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)